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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Fibronectin receptor beta/Integrin alpha-4' and Ligand = 'BDBM50108325'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108325
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)11-20(23(30)31)27-22(29)21-5-4-10-28(21)35(32,33)19-13-16(25)12-17(26)14-19/h6-9,12-14,20-21H,4-5,10-11H2,1-3H3,(H,27,29)(H,30,31)/t20-,21-/m0/s1
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PC cid
PC sid
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PubMed
n/an/a 0.210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...


Bioorg Med Chem Lett 12: 159-63 (2001)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108325
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)11-20(23(30)31)27-22(29)21-5-4-10-28(21)35(32,33)19-13-16(25)12-17(26)14-19/h6-9,12-14,20-21H,4-5,10-11H2,1-3H3,(H,27,29)(H,30,31)/t20-,21-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair